3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one

• ChemBase编号: 610109
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCSc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCSc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N4O3S/c1-12-10-21(11-17-20-19-13(2)22(12)17)18(23)5-8-26-14-3-4-15-16(9-14)25-7-6-24-15/h3-4,9,12H,5-8,10-11H2,1-2H3
• InChIKey: DBLXACVLFOPTHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• IUPAC传统名: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• 别名: 7-[3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)propanoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6762627
• LogD (pH = 7.4): 0.6767259
• Log P: 0.6767318
• 摩尔折射率: 101.1209 cm^3
• 极化性: 38.37928 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.43
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4